CID 484674

Tlyome-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde-ome

Structural Information

Molecular Formula
C39H51N3O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)CCCOC2=CC3=C(C=C2)C=CC(=C3)OCCCC(=O)OC)O
InChI
InChI=1S/C39H51N3O11/c1-24(2)20-32(37(47)41-33(39(49)51-5)21-26-10-14-29(44)15-11-26)40-38(48)36(25(3)43)42-34(45)8-6-18-52-30-16-12-27-13-17-31(23-28(27)22-30)53-19-7-9-35(46)50-4/h10-17,22-25,32-33,36,43-44H,6-9,18-21H2,1-5H3,(H,40,48)(H,41,47)(H,42,45)/t25-,32+,33+,36+/m1/s1
InChIKey
RXJWLXINMCQLTN-CULFVGHYSA-N
Compound name
methyl 4-[7-[4-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.35236 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.35964 262.4
[M+Na]+ 760.34158 265.5
[M-H]- 736.34508 259.3
[M+NH4]+ 755.38618 262.3
[M+K]+ 776.31552 255.2
[M+H-H2O]+ 720.34962 260.7
[M+HCOO]- 782.35056 243.8
[M+CH3COO]- 796.36621 292.1
[M+Na-2H]- 758.32703 292.2
[M]+ 737.35181 296.9
[M]- 737.35291 296.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.